# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ZL_VI_013_a
_database_code_depnum_ccdc_archive 'CCDC 2352059'
loop_
_audit_author_name
_audit_author_address
'Vlad Iluc'
;University of Notre Dame
United States of America
;
_audit_update_record             
;
2024-04-29 deposited with the CCDC.	2024-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H55 Fe N O P2'
_chemical_formula_weight         719.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5332(2)
_cell_length_b                   12.0978(2)
_cell_length_c                   16.7258(3)
_cell_angle_alpha                86.9350(10)
_cell_angle_beta                 87.9500(10)
_cell_angle_gamma                77.4270(10)
_cell_volume                     1879.47(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9728
_cell_measurement_theta_min      3.747
_cell_measurement_theta_max      71.924

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.114
_exptl_absorpt_coefficient_mu    4.271
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5981
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_process_details   
'Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43252
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.646
_diffrn_reflns_theta_max         72.038
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             7091
_reflns_number_gt                6769
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0850P)²+2.5607P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7091
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1565
_refine_ls_wR_factor_gt          0.1544
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.27591(4) 0.74344(3) 0.25182(2) 0.02081(14) Uani 1 1 d . . . . .
P1 P 0.12189(10) 0.64591(7) 0.31683(5) 0.0358(2) Uani 1 1 d . . . . .
O O 0.3786(2) 0.76648(16) 0.34784(12) 0.0254(4) Uani 1 1 d . . . . .
N N 0.4142(3) 0.5999(2) 0.24184(16) 0.0293(5) Uani 1 1 d . . . . .
C C 0.1385(3) 0.7230(3) 0.16084(17) 0.0247(6) Uani 1 1 d . . . . .
H H 0.045(4) 0.763(3) 0.184(2) 0.037 Uiso 1 1 d . U . . .
P2 P 0.38678(7) 0.82056(6) 0.15108(4) 0.02235(17) Uani 1 1 d . . . . .
C5 C 0.3221(3) 0.8523(2) 0.38773(16) 0.0216(5) Uani 1 1 d . . . . .
C8 C 0.4989(3) 0.5165(3) 0.2377(2) 0.0315(7) Uani 1 1 d . . . . .
C11 C 0.1301(4) 0.6004(3) 0.1610(3) 0.0445(4) Uani 1 1 d . . . . .
C12 C 0.1133(4) 0.5490(3) 0.2380(3) 0.0445(4) Uani 1 1 d . . . . .
C13 C 0.1017(4) 0.4362(3) 0.2478(3) 0.0445(4) Uani 1 1 d . . . . .
H13 H 0.0894 0.4047 0.2988 0.053 Uiso 1 1 calc R U . . .
C14 C 0.1086(4) 0.3708(3) 0.1812(3) 0.0445(4) Uani 1 1 d . . . . .
H14 H 0.1016 0.2953 0.1873 0.053 Uiso 1 1 calc R U . . .
C15 C 0.1256(4) 0.4186(3) 0.1071(3) 0.0445(4) Uani 1 1 d . . . . .
H15 H 0.1299 0.3747 0.0628 0.053 Uiso 1 1 calc R U . . .
C16 C 0.1370(4) 0.5339(3) 0.0953(3) 0.0445(4) Uani 1 1 d . . . . .
H16 H 0.1490 0.5643 0.0439 0.053 Uiso 1 1 calc R U . . .
C21 C 0.1524(3) 0.7859(3) 0.08128(17) 0.0276(6) Uani 1 1 d . . . . .
C22 C 0.2591(3) 0.8487(3) 0.07081(17) 0.0268(6) Uani 1 1 d . . . . .
C23 C 0.2682(4) 0.9164(3) 0.00110(19) 0.0362(7) Uani 1 1 d . . . . .
H23 H 0.3390 0.9586 -0.0044 0.043 Uiso 1 1 calc R U . . .
C24 C 0.1720(4) 0.9207(4) -0.0595(2) 0.0444(9) Uani 1 1 d . . . . .
H24 H 0.1785 0.9647 -0.1063 0.053 Uiso 1 1 calc R U . . .
C25 C 0.0656(4) 0.8585(4) -0.0501(2) 0.0452(9) Uani 1 1 d . . . . .
H25 H 0.0008 0.8611 -0.0907 0.054 Uiso 1 1 calc R U . . .
C26 C 0.0548(3) 0.7926(3) 0.01942(19) 0.0377(8) Uani 1 1 d . . . . .
H26 H -0.0180 0.7524 0.0251 0.045 Uiso 1 1 calc R U . . .
C31 C 0.1566(5) 0.5602(4) 0.4127(3) 0.0587(11) Uani 1 1 d . . . . .
H31 H 0.0859 0.5125 0.4204 0.070 Uiso 1 1 calc R U . . .
C32 C -0.0786(4) 0.7192(3) 0.3280(2) 0.0440(9) Uani 1 1 d . . . . .
H32 H -0.1038 0.7587 0.2761 0.053 Uiso 1 1 calc R U . . .
C33 C 0.1480(9) 0.6356(5) 0.4860(3) 0.090(2) Uani 1 1 d . . . . .
H33A H 0.1471 0.5896 0.5345 0.135 Uiso 1 1 calc R U . . .
H33B H 0.0617 0.6938 0.4838 0.135 Uiso 1 1 calc R U . . .
H33C H 0.2300 0.6698 0.4848 0.135 Uiso 1 1 calc R U . . .
C34 C 0.2994(6) 0.4886(5) 0.4080(4) 0.0760(15) Uani 1 1 d . . . . .
H34A H 0.3075 0.4277 0.4480 0.114 Uiso 1 1 calc R U . . .
H34B H 0.3694 0.5325 0.4170 0.114 Uiso 1 1 calc R U . . .
H34C H 0.3158 0.4580 0.3558 0.114 Uiso 1 1 calc R U . . .
C35 C -0.1136(5) 0.8121(4) 0.3897(3) 0.0644(13) Uani 1 1 d . . . . .
H35A H -0.2146 0.8455 0.3895 0.097 Uiso 1 1 calc R U . . .
H35B H -0.0602 0.8695 0.3760 0.097 Uiso 1 1 calc R U . . .
H35C H -0.0877 0.7793 0.4421 0.097 Uiso 1 1 calc R U . . .
C36 C -0.1775(5) 0.6379(4) 0.3400(4) 0.0654(14) Uani 1 1 d . . . . .
H36A H -0.2754 0.6790 0.3364 0.098 Uiso 1 1 calc R U . . .
H36B H -0.1629 0.5999 0.3919 0.098 Uiso 1 1 calc R U . . .
H36C H -0.1571 0.5830 0.2995 0.098 Uiso 1 1 calc R U . . .
C41 C 0.5425(3) 0.7246(3) 0.0995(2) 0.0350(7) Uani 1 1 d . . . . .
H41 H 0.6034 0.6815 0.1415 0.042 Uiso 1 1 calc R U . . .
C42 C 0.4570(3) 0.9515(3) 0.15735(18) 0.0265(6) Uani 1 1 d . . . . .
H42 H 0.5037 0.9646 0.1056 0.032 Uiso 1 1 calc R U . . .
C43 C 0.4880(4) 0.6384(3) 0.0512(2) 0.0382(8) Uani 1 1 d . . . . .
H43A H 0.5682 0.5818 0.0332 0.057 Uiso 1 1 calc R U . . .
H43B H 0.4368 0.6767 0.0058 0.057 Uiso 1 1 calc R U . . .
H43C H 0.4249 0.6027 0.0846 0.057 Uiso 1 1 calc R U . . .
C44 C 0.6381(4) 0.7828(4) 0.0446(3) 0.0596(13) Uani 1 1 d . . . . .
H44A H 0.7101 0.7265 0.0192 0.089 Uiso 1 1 calc R U . . .
H44B H 0.6838 0.8289 0.0756 0.089 Uiso 1 1 calc R U . . .
H44C H 0.5807 0.8296 0.0045 0.089 Uiso 1 1 calc R U . . .
C45 C 0.5732(3) 0.9310(3) 0.2210(2) 0.0347(7) Uani 1 1 d . . . . .
H45A H 0.6161 0.9958 0.2213 0.052 Uiso 1 1 calc R U . . .
H45B H 0.6458 0.8652 0.2087 0.052 Uiso 1 1 calc R U . . .
H45C H 0.5305 0.9192 0.2727 0.052 Uiso 1 1 calc R U . . .
C46 C 0.3414(3) 1.0580(2) 0.17307(18) 0.0279(6) Uani 1 1 d . . . . .
H46A H 0.3843 1.1230 0.1702 0.042 Uiso 1 1 calc R U . . .
H46B H 0.2987 1.0504 0.2254 0.042 Uiso 1 1 calc R U . . .
H46C H 0.2688 1.0674 0.1335 0.042 Uiso 1 1 calc R U . . .
C61 C 0.2026(3) 0.9299(2) 0.35140(16) 0.0203(5) Uani 1 1 d . . . . .
C62 C 0.1615(3) 0.8894(2) 0.27830(16) 0.0203(5) Uani 1 1 d . . . . .
C63 C 0.0456(3) 0.9643(2) 0.23905(16) 0.0221(5) Uani 1 1 d . . . . .
H63 H 0.0129 0.9424 0.1919 0.027 Uiso 1 1 calc R U . . .
C64 C -0.0204(3) 1.0681(2) 0.26793(17) 0.0255(6) Uani 1 1 d . . . . .
H64 H -0.0961 1.1138 0.2402 0.031 Uiso 1 1 calc R U . . .
C65 C 0.0253(3) 1.1057(2) 0.33886(18) 0.0267(6) Uani 1 1 d . . . . .
H65 H -0.0186 1.1763 0.3576 0.032 Uiso 1 1 calc R U . . .
C66 C 0.1359(3) 1.0366(2) 0.37995(17) 0.0234(5) Uani 1 1 d . . . . .
H66 H 0.1670 1.0605 0.4269 0.028 Uiso 1 1 calc R U . . .
C71 C 0.3821(3) 0.8608(2) 0.46698(17) 0.0229(6) Uani 1 1 d . . . . .
C72 C 0.5285(3) 0.8180(3) 0.47790(18) 0.0276(6) Uani 1 1 d . . . . .
H72 H 0.5859 0.7854 0.4355 0.033 Uiso 1 1 calc R U . . .
C73 C 0.5898(3) 0.8234(3) 0.55107(19) 0.0305(6) Uani 1 1 d . . . . .
H73 H 0.6876 0.7947 0.5575 0.037 Uiso 1 1 calc R U . . .
C74 C 0.5057(4) 0.8712(3) 0.61457(18) 0.0324(7) Uani 1 1 d . . . . .
H74 H 0.5474 0.8772 0.6631 0.039 Uiso 1 1 calc R U . . .
C75 C 0.3592(4) 0.9104(3) 0.60561(19) 0.0337(7) Uani 1 1 d . . . . .
H75 H 0.3019 0.9399 0.6489 0.040 Uiso 1 1 calc R U . . .
C76 C 0.2971(3) 0.9056(3) 0.53209(17) 0.0276(6) Uani 1 1 d . . . . .
H76 H 0.1987 0.9324 0.5264 0.033 Uiso 1 1 calc R U . . .
C81 C 0.6028(4) 0.4061(3) 0.2319(2) 0.0385(8) Uani 1 1 d . . . . .
C82 C 0.7219(4) 0.4172(4) 0.1705(3) 0.0572(11) Uani 1 1 d . . . . .
H82A H 0.7897 0.3460 0.1680 0.086 Uiso 1 1 calc R U . . .
H82B H 0.7700 0.4743 0.1861 0.086 Uiso 1 1 calc R U . . .
H82C H 0.6809 0.4384 0.1189 0.086 Uiso 1 1 calc R U . . .
C83 C 0.6649(5) 0.3700(3) 0.3158(3) 0.0525(10) Uani 1 1 d . . . . .
H83A H 0.7308 0.2978 0.3136 0.079 Uiso 1 1 calc R U . . .
H83B H 0.5880 0.3643 0.3533 0.079 Uiso 1 1 calc R U . . .
H83C H 0.7146 0.4256 0.3325 0.079 Uiso 1 1 calc R U . . .
C84 C 0.5207(4) 0.3195(3) 0.2050(3) 0.0450(9) Uani 1 1 d . . . . .
H84A H 0.5851 0.2467 0.2019 0.067 Uiso 1 1 calc R U . . .
H84B H 0.4813 0.3433 0.1533 0.067 Uiso 1 1 calc R U . . .
H84C H 0.4442 0.3141 0.2430 0.067 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe C62 1.927(3) . ?
Fe N 1.950(3) . ?
Fe O 1.973(2) . ?
Fe C 2.102(3) . ?
Fe P2 2.2272(9) . ?
Fe P1 2.2876(9) . ?
P1 C12 1.826(4) . ?
P1 C31 1.862(4) . ?
P1 C32 1.931(4) . ?
O C5 1.272(3) . ?
N C8 1.150(4) . ?
C C11 1.502(4) . ?
C C21 1.514(4) . ?
C H 0.99(4) . ?
P2 C22 1.813(3) . ?
P2 C42 1.858(3) . ?
P2 C41 1.887(3) . ?
C5 C61 1.439(4) . ?
C5 C71 1.480(4) . ?
C8 C81 1.485(4) . ?
C11 C16 1.388(5) . ?
C11 C12 1.419(6) . ?
C12 C13 1.393(5) . ?
C13 C14 1.392(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.358(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.425(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C21 C22 1.397(4) . ?
C21 C26 1.404(4) . ?
C22 C23 1.400(5) . ?
C23 C24 1.384(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.388(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C34 1.448(7) . ?
C31 C33 1.555(7) . ?
C31 H31 0.9800 . ?
C32 C36 1.505(5) . ?
C32 C35 1.542(5) . ?
C32 H32 0.9800 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C41 C44 1.523(5) . ?
C41 C43 1.538(4) . ?
C41 H41 0.9800 . ?
C42 C46 1.530(4) . ?
C42 C45 1.535(4) . ?
C42 H42 0.9800 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C61 C66 1.410(4) . ?
C61 C62 1.439(4) . ?
C62 C63 1.423(4) . ?
C63 C64 1.379(4) . ?
C63 H63 0.9300 . ?
C64 C65 1.410(4) . ?
C64 H64 0.9300 . ?
C65 C66 1.375(4) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C71 C72 1.395(4) . ?
C71 C76 1.395(4) . ?
C72 C73 1.385(4) . ?
C72 H72 0.9300 . ?
C73 C74 1.381(5) . ?
C73 H73 0.9300 . ?
C74 C75 1.385(5) . ?
C74 H74 0.9300 . ?
C75 C76 1.393(4) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C81 C82 1.527(6) . ?
C81 C84 1.531(5) . ?
C81 C83 1.546(5) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C62 Fe N 169.07(11) . . ?
C62 Fe O 81.59(10) . . ?
N Fe O 87.52(9) . . ?
C62 Fe C 93.36(11) . . ?
N Fe C 97.56(11) . . ?
O Fe C 171.32(10) . . ?
C62 Fe P2 91.62(8) . . ?
N Fe P2 90.20(9) . . ?
O Fe P2 104.38(7) . . ?
C Fe P2 82.72(9) . . ?
C62 Fe P1 93.58(8) . . ?
N Fe P1 88.48(9) . . ?
O Fe P1 96.26(7) . . ?
C Fe P1 76.93(9) . . ?
P2 Fe P1 159.25(3) . . ?
C12 P1 C31 107.8(2) . . ?
C12 P1 C32 100.51(16) . . ?
C31 P1 C32 102.8(2) . . ?
C12 P1 Fe 97.51(13) . . ?
C31 P1 Fe 125.84(16) . . ?
C32 P1 Fe 118.78(12) . . ?
C5 O Fe 116.33(17) . . ?
C8 N Fe 177.6(3) . . ?
C11 C C21 118.7(3) . . ?
C11 C Fe 108.8(2) . . ?
C21 C Fe 117.08(19) . . ?
C11 C H 106(2) . . ?
C21 C H 104(2) . . ?
Fe C H 100(2) . . ?
C22 P2 C42 106.11(14) . . ?
C22 P2 C41 99.96(14) . . ?
C42 P2 C41 101.31(14) . . ?
C22 P2 Fe 105.06(10) . . ?
C42 P2 Fe 124.35(10) . . ?
C41 P2 Fe 117.08(12) . . ?
O C5 C61 115.9(2) . . ?
O C5 C71 117.4(2) . . ?
C61 C5 C71 126.7(2) . . ?
N C8 C81 177.3(3) . . ?
C16 C11 C12 117.7(3) . . ?
C16 C11 C 127.4(4) . . ?
C12 C11 C 114.9(3) . . ?
C13 C12 C11 121.5(3) . . ?
C13 C12 P1 127.2(4) . . ?
C11 C12 P1 111.2(3) . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 119.1(4) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 122.1(4) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C11 C16 C15 119.5(4) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C22 C21 C26 117.8(3) . . ?
C22 C21 C 119.1(2) . . ?
C26 C21 C 122.9(3) . . ?
C21 C22 C23 121.2(3) . . ?
C21 C22 P2 112.5(2) . . ?
C23 C22 P2 126.1(2) . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 119.4(3) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 120.8(3) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C21 120.8(3) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C34 C31 C33 108.5(5) . . ?
C34 C31 P1 108.6(4) . . ?
C33 C31 P1 112.3(3) . . ?
C34 C31 H31 109.1 . . ?
C33 C31 H31 109.1 . . ?
P1 C31 H31 109.1 . . ?
C36 C32 C35 110.8(3) . . ?
C36 C32 P1 113.8(3) . . ?
C35 C32 P1 115.5(3) . . ?
C36 C32 H32 105.2 . . ?
C35 C32 H32 105.2 . . ?
P1 C32 H32 105.2 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C44 C41 C43 108.5(3) . . ?
C44 C41 P2 116.3(2) . . ?
C43 C41 P2 110.2(2) . . ?
C44 C41 H41 107.2 . . ?
C43 C41 H41 107.2 . . ?
P2 C41 H41 107.2 . . ?
C46 C42 C45 111.3(2) . . ?
C46 C42 P2 114.3(2) . . ?
C45 C42 P2 108.9(2) . . ?
C46 C42 H42 107.3 . . ?
C45 C42 H42 107.3 . . ?
P2 C42 H42 107.3 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C66 C61 C62 122.4(2) . . ?
C66 C61 C5 125.3(2) . . ?
C62 C61 C5 112.3(2) . . ?
C63 C62 C61 114.5(2) . . ?
C63 C62 Fe 132.2(2) . . ?
C61 C62 Fe 113.33(19) . . ?
C64 C63 C62 122.8(3) . . ?
C64 C63 H63 118.6 . . ?
C62 C63 H63 118.6 . . ?
C63 C64 C65 120.9(3) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 H64 119.5 . . ?
C66 C65 C64 119.0(3) . . ?
C66 C65 H65 120.5 . . ?
C64 C65 H65 120.5 . . ?
C65 C66 C61 120.4(3) . . ?
C65 C66 H66 119.8 . . ?
C61 C66 H66 119.8 . . ?
C72 C71 C76 118.7(3) . . ?
C72 C71 C5 118.6(3) . . ?
C76 C71 C5 122.7(3) . . ?
C73 C72 C71 120.8(3) . . ?
C73 C72 H72 119.6 . . ?
C71 C72 H72 119.6 . . ?
C74 C73 C72 120.2(3) . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C73 C74 C75 119.7(3) . . ?
C73 C74 H74 120.1 . . ?
C75 C74 H74 120.1 . . ?
C74 C75 C76 120.3(3) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 H75 119.8 . . ?
C75 C76 C71 120.2(3) . . ?
C75 C76 H76 119.9 . . ?
C71 C76 H76 119.9 . . ?
C8 C81 C82 110.0(3) . . ?
C8 C81 C84 107.8(3) . . ?
C82 C81 C84 109.6(3) . . ?
C8 C81 C83 108.2(3) . . ?
C82 C81 C83 111.0(3) . . ?
C84 C81 C83 110.1(3) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?

_refine_diff_density_max         1.089
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.077

_shelxl_version_number           2013-4



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ZL_V_215_a
_database_code_depnum_ccdc_archive 'CCDC 2352060'
loop_
_audit_author_name
_audit_author_address
'Vlad Iluc'
;University of Notre Dame
United States of America
;
_audit_update_record             
;
2024-04-29 deposited with the CCDC.	2024-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H46 Fe N2 P2'
_chemical_formula_weight         636.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0838(4)
_cell_length_b                   10.1841(6)
_cell_length_c                   17.5352(7)
_cell_angle_alpha                89.243(2)
_cell_angle_beta                 88.0700(10)
_cell_angle_gamma                65.7090(10)
_cell_volume                     1640.41(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9891
_cell_measurement_theta_min      2.521
_cell_measurement_theta_max      77.406

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    4.811
_shelx_estimated_absorpt_T_min   0.413
_shelx_estimated_absorpt_T_max   0.495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29692
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.521
_diffrn_reflns_theta_max         72.399
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6481
_reflns_number_gt                6384
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²+0.4821P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6481
_refine_ls_number_parameters     390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0732
_refine_ls_wR_factor_gt          0.0729
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.70075(2) 0.36028(2) 0.25171(2) 0.01488(7) Uani 1 1 d . . . . .
P1 P 0.63793(3) 0.23494(3) 0.16538(2) 0.01700(8) Uani 1 1 d . . . . .
P2 P 0.84256(3) 0.44974(3) 0.30737(2) 0.01722(8) Uani 1 1 d . . . . .
N1 N 0.62062(12) 0.31727(12) 0.34341(6) 0.0190(2) Uani 1 1 d . . . . .
N2 N 0.49299(12) 0.40767(13) 0.37030(6) 0.0215(2) Uani 1 1 d . . . . .
C C 0.78508(14) 0.41364(14) 0.15130(7) 0.0173(2) Uani 1 1 d . . . . .
H H 0.706(2) 0.4592(19) 0.1138(10) 0.026 Uiso 1 1 d . U . . .
C11 C 0.88304(14) 0.26563(14) 0.12336(7) 0.0169(2) Uani 1 1 d . . . . .
C12 C 0.82339(14) 0.16162(14) 0.12518(7) 0.0177(2) Uani 1 1 d . . . . .
C13 C 0.91059(15) 0.01831(15) 0.10790(8) 0.0220(3) Uani 1 1 d . . . . .
H13 H 0.8700 -0.0509 0.1098 0.026 Uiso 1 1 calc R U . . .
C14 C 1.05718(15) -0.02416(15) 0.08786(8) 0.0247(3) Uani 1 1 d . . . . .
H14 H 1.1169 -0.1225 0.0770 0.030 Uiso 1 1 calc R U . . .
C15 C 1.11563(14) 0.07734(15) 0.08379(8) 0.0231(3) Uani 1 1 d . . . . .
H15 H 1.2152 0.0486 0.0690 0.028 Uiso 1 1 calc R U . . .
C16 C 1.02990(14) 0.22078(15) 0.10111(7) 0.0199(3) Uani 1 1 d . . . . .
H16 H 1.0713 0.2893 0.0978 0.024 Uiso 1 1 calc R U . . .
C21 C 0.86325(14) 0.51066(13) 0.15897(7) 0.0179(2) Uani 1 1 d . . . . .
C22 C 0.90713(14) 0.53225(14) 0.23091(7) 0.0189(3) Uani 1 1 d . . . . .
C23 C 0.98884(15) 0.61366(15) 0.23874(8) 0.0228(3) Uani 1 1 d . . . . .
H23 H 1.0183 0.6274 0.2878 0.027 Uiso 1 1 calc R U . . .
C24 C 1.02693(15) 0.67427(15) 0.17533(8) 0.0243(3) Uani 1 1 d . . . . .
H24 H 1.0842 0.7278 0.1805 0.029 Uiso 1 1 calc R U . . .
C25 C 0.98066(15) 0.65633(14) 0.10362(8) 0.0230(3) Uani 1 1 d . . . . .
H25 H 1.0051 0.6992 0.0601 0.028 Uiso 1 1 calc R U . . .
C26 C 0.89919(15) 0.57627(14) 0.09562(8) 0.0213(3) Uani 1 1 d . . . . .
H26 H 0.8673 0.5657 0.0466 0.026 Uiso 1 1 calc R U . . .
C31 C 0.51278(15) 0.33649(15) 0.08904(8) 0.0235(3) Uani 1 1 d . . . . .
H31 H 0.5230 0.4299 0.0845 0.028 Uiso 1 1 calc R U . . .
C32 C 0.60128(15) 0.07529(15) 0.19206(8) 0.0243(3) Uani 1 1 d . . . . .
H32 H 0.6906 0.0071 0.2177 0.029 Uiso 1 1 calc R U . . .
C33 C 0.35331(16) 0.3773(2) 0.11279(10) 0.0381(4) Uani 1 1 d . . . . .
H33A H 0.2903 0.4508 0.0779 0.057 Uiso 1 1 calc R U . . .
H33B H 0.3354 0.4156 0.1649 0.057 Uiso 1 1 calc R U . . .
H33C H 0.3321 0.2918 0.1107 0.057 Uiso 1 1 calc R U . . .
C34 C 0.54910(18) 0.26985(19) 0.00940(9) 0.0358(4) Uani 1 1 d . . . . .
H34A H 0.4879 0.3391 -0.0278 0.054 Uiso 1 1 calc R U . . .
H34B H 0.5309 0.1825 0.0086 0.054 Uiso 1 1 calc R U . . .
H34C H 0.6518 0.2452 -0.0037 0.054 Uiso 1 1 calc R U . . .
C35 C 0.57755(18) -0.01034(18) 0.12628(10) 0.0324(3) Uani 1 1 d . . . . .
H35A H 0.4814 0.0442 0.1052 0.049 Uiso 1 1 calc R U . . .
H35B H 0.5833 -0.1033 0.1454 0.049 Uiso 1 1 calc R U . . .
H35C H 0.6528 -0.0265 0.0863 0.049 Uiso 1 1 calc R U . . .
C36 C 0.47699(18) 0.11205(19) 0.25194(9) 0.0335(3) Uani 1 1 d . . . . .
H36A H 0.3849 0.1747 0.2291 0.050 Uiso 1 1 calc R U . . .
H36B H 0.4956 0.1618 0.2950 0.050 Uiso 1 1 calc R U . . .
H36C H 0.4710 0.0231 0.2700 0.050 Uiso 1 1 calc R U . . .
C41 C 1.00689(15) 0.30560(15) 0.34883(8) 0.0224(3) Uani 1 1 d . . . . .
H41 H 0.9715 0.2586 0.3903 0.027 Uiso 1 1 calc R U . . .
C42 C 0.77945(15) 0.58739(16) 0.38422(8) 0.0243(3) Uani 1 1 d . . . . .
H42 H 0.8644 0.6083 0.3976 0.029 Uiso 1 1 calc R U . . .
C43 C 1.08698(15) 0.18976(16) 0.28912(9) 0.0273(3) Uani 1 1 d . . . . .
H43A H 1.0193 0.1537 0.2683 0.041 Uiso 1 1 calc R U . . .
H43B H 1.1674 0.1102 0.3129 0.041 Uiso 1 1 calc R U . . .
H43C H 1.1256 0.2311 0.2479 0.041 Uiso 1 1 calc R U . . .
C44 C 1.11407(17) 0.35636(18) 0.38468(10) 0.0327(3) Uani 1 1 d . . . . .
H44A H 1.1502 0.4048 0.3459 0.049 Uiso 1 1 calc R U . . .
H44B H 1.1960 0.2731 0.4047 0.049 Uiso 1 1 calc R U . . .
H44C H 1.0646 0.4237 0.4264 0.049 Uiso 1 1 calc R U . . .
C45 C 0.65861(17) 0.72969(17) 0.35926(9) 0.0308(3) Uani 1 1 d . . . . .
H45A H 0.6881 0.7610 0.3110 0.046 Uiso 1 1 calc R U . . .
H45B H 0.6413 0.8031 0.3985 0.046 Uiso 1 1 calc R U . . .
H45C H 0.5691 0.7160 0.3523 0.046 Uiso 1 1 calc R U . . .
C46 C 0.73328(18) 0.52765(19) 0.45603(8) 0.0315(3) Uani 1 1 d . . . . .
H46A H 0.6503 0.5053 0.4449 0.047 Uiso 1 1 calc R U . . .
H46B H 0.7053 0.5996 0.4969 0.047 Uiso 1 1 calc R U . . .
H46C H 0.8147 0.4398 0.4723 0.047 Uiso 1 1 calc R U . . .
C51 C 0.69058(15) 0.19395(15) 0.39048(8) 0.0219(3) Uani 1 1 d . . . . .
C52 C 0.64991(19) 0.18888(18) 0.46691(9) 0.0344(3) Uani 1 1 d . . . . .
H52 H 0.5715 0.2686 0.4896 0.041 Uiso 1 1 calc R U . . .
C53 C 0.7251(2) 0.0663(2) 0.50950(10) 0.0435(4) Uani 1 1 d . . . . .
H53 H 0.6976 0.0624 0.5616 0.052 Uiso 1 1 calc R U . . .
C54 C 0.8396(2) -0.05020(19) 0.47700(10) 0.0394(4) Uani 1 1 d . . . . .
H54 H 0.8902 -0.1335 0.5067 0.047 Uiso 1 1 calc R U . . .
C55 C 0.88054(17) -0.04560(17) 0.40127(10) 0.0312(3) Uani 1 1 d . . . . .
H55 H 0.9590 -0.1257 0.3788 0.037 Uiso 1 1 calc R U . . .
C56 C 0.80625(15) 0.07705(16) 0.35805(8) 0.0246(3) Uani 1 1 d . . . . .
H56 H 0.8348 0.0808 0.3062 0.030 Uiso 1 1 calc R U . . .
C61 C 0.44042(14) 0.52599(14) 0.32278(7) 0.0197(3) Uani 1 1 d . . . . .
C62 C 0.52859(14) 0.52797(14) 0.25772(7) 0.0178(2) Uani 1 1 d . . . . .
C63 C 0.47505(15) 0.65320(15) 0.21218(8) 0.0211(3) Uani 1 1 d . . . . .
H63 H 0.5293 0.6586 0.1678 0.025 Uiso 1 1 calc R U . . .
C64 C 0.34521(15) 0.76819(15) 0.23085(8) 0.0245(3) Uani 1 1 d . . . . .
H64 H 0.3122 0.8514 0.1993 0.029 Uiso 1 1 calc R U . . .
C65 C 0.26140(15) 0.76387(16) 0.29573(9) 0.0266(3) Uani 1 1 d . . . . .
H65 H 0.1728 0.8440 0.3081 0.032 Uiso 1 1 calc R U . . .
C66 C 0.30809(15) 0.64315(16) 0.34135(8) 0.0248(3) Uani 1 1 d . . . . .
H66 H 0.2515 0.6390 0.3850 0.030 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe C62 1.8693(13) . ?
Fe N1 1.9015(11) . ?
Fe C 2.0911(13) . ?
Fe P2 2.2399(4) . ?
Fe P1 2.2589(4) . ?
P1 C12 1.8243(13) . ?
P1 C31 1.8595(14) . ?
P1 C32 1.8606(14) . ?
P2 C22 1.8135(13) . ?
P2 C42 1.8559(14) . ?
P2 C41 1.8658(14) . ?
N1 N2 1.3122(16) . ?
N1 C51 1.4280(17) . ?
N2 C61 1.3802(18) . ?
C C11 1.4999(18) . ?
C C21 1.5058(18) . ?
C H 1.004(18) . ?
C11 C16 1.4012(18) . ?
C11 C12 1.4165(18) . ?
C12 C13 1.3903(19) . ?
C13 C14 1.3923(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.4001(18) . ?
C21 C26 1.4016(18) . ?
C22 C23 1.3993(19) . ?
C23 C24 1.383(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C34 1.527(2) . ?
C31 C33 1.530(2) . ?
C31 H31 1.0000 . ?
C32 C36 1.533(2) . ?
C32 C35 1.538(2) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 C43 1.527(2) . ?
C41 C44 1.531(2) . ?
C41 H41 1.0000 . ?
C42 C45 1.531(2) . ?
C42 C46 1.532(2) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C51 C56 1.390(2) . ?
C51 C52 1.395(2) . ?
C52 C53 1.388(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.383(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.383(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.392(2) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C66 1.4076(19) . ?
C61 C62 1.4276(18) . ?
C62 C63 1.4112(18) . ?
C63 C64 1.383(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.405(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.377(2) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C62 Fe N1 81.78(5) . . ?
C62 Fe C 96.72(5) . . ?
N1 Fe C 178.41(5) . . ?
C62 Fe P2 96.83(4) . . ?
N1 Fe P2 96.48(3) . . ?
C Fe P2 83.13(4) . . ?
C62 Fe P1 99.86(4) . . ?
N1 Fe P1 101.23(3) . . ?
C Fe P1 79.54(4) . . ?
P2 Fe P1 157.156(15) . . ?
C12 P1 C31 108.14(6) . . ?
C12 P1 C32 105.30(6) . . ?
C31 P1 C32 108.93(6) . . ?
C12 P1 Fe 89.92(4) . . ?
C31 P1 Fe 118.34(5) . . ?
C32 P1 Fe 122.41(5) . . ?
C22 P2 C42 104.44(6) . . ?
C22 P2 C41 106.74(6) . . ?
C42 P2 C41 102.43(6) . . ?
C22 P2 Fe 105.39(4) . . ?
C42 P2 Fe 124.37(5) . . ?
C41 P2 Fe 112.20(5) . . ?
N2 N1 C51 114.11(11) . . ?
N2 N1 Fe 120.19(9) . . ?
C51 N1 Fe 125.64(9) . . ?
N1 N2 C61 108.85(11) . . ?
C11 C C21 112.98(11) . . ?
C11 C Fe 99.84(8) . . ?
C21 C Fe 116.95(9) . . ?
C11 C H 108.6(10) . . ?
C21 C H 107.8(10) . . ?
Fe C H 110.3(10) . . ?
C16 C11 C12 118.17(12) . . ?
C16 C11 C 125.21(12) . . ?
C12 C11 C 116.46(11) . . ?
C13 C12 C11 120.38(12) . . ?
C13 C12 P1 127.14(10) . . ?
C11 C12 P1 111.83(9) . . ?
C12 C13 C14 120.30(13) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 119.79(13) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.51(12) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 120.80(12) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C22 C21 C26 118.39(12) . . ?
C22 C21 C 119.54(11) . . ?
C26 C21 C 122.02(12) . . ?
C23 C22 C21 120.58(12) . . ?
C23 C22 P2 126.48(10) . . ?
C21 C22 P2 112.92(10) . . ?
C24 C23 C22 120.27(13) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.57(13) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 120.37(13) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C21 120.77(13) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C34 C31 C33 111.91(12) . . ?
C34 C31 P1 116.11(10) . . ?
C33 C31 P1 111.76(11) . . ?
C34 C31 H31 105.3 . . ?
C33 C31 H31 105.3 . . ?
P1 C31 H31 105.3 . . ?
C36 C32 C35 109.91(12) . . ?
C36 C32 P1 112.13(10) . . ?
C35 C32 P1 116.78(11) . . ?
C36 C32 H32 105.7 . . ?
C35 C32 H32 105.7 . . ?
P1 C32 H32 105.7 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C43 C41 C44 109.64(12) . . ?
C43 C41 P2 110.27(9) . . ?
C44 C41 P2 115.80(10) . . ?
C43 C41 H41 106.9 . . ?
C44 C41 H41 106.9 . . ?
P2 C41 H41 106.9 . . ?
C45 C42 C46 111.40(13) . . ?
C45 C42 P2 112.93(10) . . ?
C46 C42 P2 110.50(10) . . ?
C45 C42 H42 107.2 . . ?
C46 C42 H42 107.2 . . ?
P2 C42 H42 107.2 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C56 C51 C52 119.79(13) . . ?
C56 C51 N1 117.48(12) . . ?
C52 C51 N1 122.71(13) . . ?
C53 C52 C51 119.40(15) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C54 C53 C52 120.71(16) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C53 C54 C55 120.11(15) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C54 C55 C56 119.68(15) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C51 C56 C55 120.30(14) . . ?
C51 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
N2 C61 C66 120.15(12) . . ?
N2 C61 C62 117.73(12) . . ?
C66 C61 C62 122.02(12) . . ?
C63 C62 C61 116.41(12) . . ?
C63 C62 Fe 132.13(10) . . ?
C61 C62 Fe 111.43(9) . . ?
C64 C63 C62 121.32(13) . . ?
C64 C63 H63 119.3 . . ?
C62 C63 H63 119.3 . . ?
C63 C64 C65 121.03(13) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 H64 119.5 . . ?
C66 C65 C64 119.80(13) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C65 C66 C61 119.42(13) . . ?
C65 C66 H66 120.3 . . ?
C61 C66 H66 120.3 . . ?

_refine_diff_density_max         0.364
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.045

_shelxl_version_number           2013-4



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ZL_VI_102_a
_database_code_depnum_ccdc_archive 'CCDC 2352061'
loop_
_audit_author_name
_audit_author_address
'Vlad Iluc'
;University of Notre Dame
United States of America
;
_audit_update_record             
;
2024-04-29 deposited with the CCDC.	2024-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H47 Fe N P2'
_chemical_formula_sum            'C38 H47 Fe N P2'
_chemical_formula_weight         635.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9760(3)
_cell_length_b                   10.2625(3)
_cell_length_c                   18.1605(5)
_cell_angle_alpha                85.7430(10)
_cell_angle_beta                 77.0530(10)
_cell_angle_gamma                63.3690(10)
_cell_volume                     1619.02(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9632
_cell_measurement_theta_min      2.338
_cell_measurement_theta_max      28.261

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_F_000             676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.226
_exptl_absorpt_coefficient_mu    0.592
_shelx_estimated_absorpt_T_min   0.814
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7002
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
'Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57485
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.221
_diffrn_reflns_theta_max         28.301
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8034
_reflns_number_gt                7558
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0305P)²+0.8469P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8034
_refine_ls_number_parameters     390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_ref         0.0664
_refine_ls_wR_factor_gt          0.0655
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.32991(12) 0.60041(12) 0.34524(6) 0.0115(2) Uani 1 1 d . . . . .
C15 C 0.11688(14) 0.55292(13) 0.41286(7) 0.0167(2) Uani 1 1 d . . . . .
H15 H 0.0648 0.4935 0.4198 0.020 Uiso 1 1 calc R U . . .
Fe Fe 0.55383(2) 0.72902(2) 0.26635(2) 0.00892(5) Uani 1 1 d . . . . .
P1 P 0.39472(3) 0.81670(3) 0.37676(2) 0.01048(6) Uani 1 1 d . . . . .
N1 N 0.44817(11) 0.89597(10) 0.19305(5) 0.01216(18) Uani 1 1 d . . . . .
C C 0.47526(12) 0.56547(12) 0.28520(6) 0.01053(19) Uani 1 1 d . . . . .
H H 0.5586(17) 0.4926(16) 0.3067(8) 0.016 Uiso 1 1 d . U . . .
P2 P 0.73633(3) 0.55536(3) 0.18150(2) 0.01002(6) Uani 1 1 d . . . . .
C12 C 0.27201(12) 0.72419(12) 0.39278(6) 0.0118(2) Uani 1 1 d . . . . .
C13 C 0.13619(13) 0.76363(13) 0.44785(7) 0.0160(2) Uani 1 1 d . . . . .
H13 H 0.0985 0.8478 0.4795 0.019 Uiso 1 1 calc R U . . .
C14 C 0.05642(14) 0.68026(14) 0.45644(7) 0.0176(2) Uani 1 1 d . . . . .
H14 H -0.0387 0.7100 0.4918 0.021 Uiso 1 1 calc R U . . .
C16 C 0.25316(13) 0.51210(13) 0.35917(6) 0.0149(2) Uani 1 1 d . . . . .
H16 H 0.2953 0.4227 0.3313 0.018 Uiso 1 1 calc R U . . .
C21 C 0.48680(12) 0.50454(11) 0.20964(6) 0.01098(19) Uani 1 1 d . . . . .
C22 C 0.62456(12) 0.47297(12) 0.15550(6) 0.0116(2) Uani 1 1 d . . . . .
C23 C 0.65412(13) 0.40283(13) 0.08669(6) 0.0148(2) Uani 1 1 d . . . . .
H23 H 0.7502 0.3765 0.0526 0.018 Uiso 1 1 calc R U . . .
C24 C 0.54441(14) 0.37099(13) 0.06751(7) 0.0164(2) Uani 1 1 d . . . . .
H24 H 0.5655 0.3211 0.0212 0.020 Uiso 1 1 calc R U . . .
C25 C 0.40370(14) 0.41356(13) 0.11739(7) 0.0166(2) Uani 1 1 d . . . . .
H25 H 0.3255 0.3979 0.1036 0.020 Uiso 1 1 calc R U . . .
C26 C 0.37496(13) 0.47894(12) 0.18739(6) 0.0143(2) Uani 1 1 d . . . . .
H26 H 0.2777 0.5066 0.2206 0.017 Uiso 1 1 calc R U . . .
C5 C 0.49913(13) 0.99398(12) 0.18635(6) 0.0144(2) Uani 1 1 d . . . . .
H5 H 0.4618 1.0753 0.1551 0.017 Uiso 1 1 calc R U . . .
C31 C 0.26052(13) 1.00970(12) 0.40406(7) 0.0155(2) Uani 1 1 d . . . . .
H31 H 0.1995 1.0118 0.4562 0.019 Uiso 1 1 calc R U . . .
C32 C 0.50052(14) 0.75585(13) 0.45483(6) 0.0159(2) Uani 1 1 d . . . . .
H32 H 0.5619 0.8117 0.4514 0.019 Uiso 1 1 calc R U . . .
C33 C 0.14789(15) 1.07566(14) 0.35146(8) 0.0230(3) Uani 1 1 d . . . . .
H33A H 0.0710 1.1737 0.3704 0.035 Uiso 1 1 calc R U . . .
H33B H 0.0967 1.0141 0.3497 0.035 Uiso 1 1 calc R U . . .
H33C H 0.2038 1.0815 0.3005 0.035 Uiso 1 1 calc R U . . .
C34 C 0.34772(15) 1.09930(14) 0.40661(8) 0.0230(3) Uani 1 1 d . . . . .
H34A H 0.2743 1.2015 0.4192 0.034 Uiso 1 1 calc R U . . .
H34B H 0.4151 1.0926 0.3572 0.034 Uiso 1 1 calc R U . . .
H34C H 0.4096 1.0611 0.4452 0.034 Uiso 1 1 calc R U . . .
C35 C 0.61523(15) 0.59453(14) 0.44150(7) 0.0215(2) Uani 1 1 d . . . . .
H35A H 0.6738 0.5630 0.4815 0.032 Uiso 1 1 calc R U . . .
H35B H 0.6857 0.5812 0.3923 0.032 Uiso 1 1 calc R U . . .
H35C H 0.5596 0.5362 0.4421 0.032 Uiso 1 1 calc R U . . .
C36 C 0.39992(16) 0.78400(15) 0.53458(7) 0.0221(3) Uani 1 1 d . . . . .
H36A H 0.4653 0.7447 0.5716 0.033 Uiso 1 1 calc R U . . .
H36B H 0.3328 0.7361 0.5392 0.033 Uiso 1 1 calc R U . . .
H36C H 0.3372 0.8892 0.5440 0.033 Uiso 1 1 calc R U . . .
C41 C 0.83688(13) 0.59165(12) 0.08903(6) 0.0137(2) Uani 1 1 d . . . . .
H41 H 0.8994 0.4973 0.0595 0.016 Uiso 1 1 calc R U . . .
C42 C 0.88816(13) 0.40171(12) 0.22099(6) 0.0143(2) Uani 1 1 d . . . . .
H42 H 0.8329 0.3612 0.2616 0.017 Uiso 1 1 calc R U . . .
C43 C 0.72029(14) 0.69641(14) 0.04431(7) 0.0186(2) Uani 1 1 d . . . . .
H43A H 0.7736 0.7020 -0.0073 0.028 Uiso 1 1 calc R U . . .
H43B H 0.6678 0.7935 0.0689 0.028 Uiso 1 1 calc R U . . .
H43C H 0.6448 0.6608 0.0427 0.028 Uiso 1 1 calc R U . . .
C44 C 0.94445(14) 0.65535(14) 0.09870(7) 0.0203(2) Uani 1 1 d . . . . .
H44A H 0.9829 0.6871 0.0497 0.030 Uiso 1 1 calc R U . . .
H44B H 1.0310 0.5808 0.1182 0.030 Uiso 1 1 calc R U . . .
H44C H 0.8883 0.7390 0.1344 0.030 Uiso 1 1 calc R U . . .
C45 C 0.98022(15) 0.45046(14) 0.25978(8) 0.0237(3) Uani 1 1 d . . . . .
H45A H 1.0458 0.3685 0.2865 0.036 Uiso 1 1 calc R U . . .
H45B H 0.9095 0.5308 0.2959 0.036 Uiso 1 1 calc R U . . .
H45C H 1.0443 0.4833 0.2217 0.036 Uiso 1 1 calc R U . . .
C46 C 0.99387(15) 0.27581(14) 0.16435(8) 0.0242(3) Uani 1 1 d . . . . .
H46A H 1.0573 0.1919 0.1909 0.036 Uiso 1 1 calc R U . . .
H46B H 1.0603 0.3060 0.1263 0.036 Uiso 1 1 calc R U . . .
H46C H 0.9319 0.2487 0.1395 0.036 Uiso 1 1 calc R U . . .
C51 C 0.61350(13) 0.97557(12) 0.22760(6) 0.0138(2) Uani 1 1 d . . . . .
C52 C 0.66141(12) 0.84943(12) 0.27282(6) 0.0120(2) Uani 1 1 d . . . . .
C53 C 0.76878(13) 0.83768(13) 0.31519(7) 0.0152(2) Uani 1 1 d . . . . .
H53 H 0.8045 0.7564 0.3466 0.018 Uiso 1 1 calc R U . . .
C54 C 0.82409(14) 0.94076(14) 0.31254(7) 0.0200(2) Uani 1 1 d . . . . .
H54 H 0.8969 0.9280 0.3417 0.024 Uiso 1 1 calc R U . . .
C55 C 0.77450(15) 1.06281(14) 0.26776(8) 0.0227(3) Uani 1 1 d . . . . .
H55 H 0.8127 1.1329 0.2666 0.027 Uiso 1 1 calc R U . . .
C56 C 0.66920(14) 1.08052(13) 0.22512(7) 0.0191(2) Uani 1 1 d . . . . .
H56 H 0.6345 1.1629 0.1943 0.023 Uiso 1 1 calc R U . . .
C61 C 0.33882(13) 0.90704(12) 0.15140(6) 0.0132(2) Uani 1 1 d . . . . .
C62 C 0.23562(13) 0.85122(12) 0.18328(7) 0.0159(2) Uani 1 1 d . . . . .
H62 H 0.2387 0.8096 0.2318 0.019 Uiso 1 1 calc R U . . .
C63 C 0.12821(14) 0.85596(14) 0.14466(7) 0.0202(2) Uani 1 1 d . . . . .
H63 H 0.0567 0.8195 0.1672 0.024 Uiso 1 1 calc R U . . .
C64 C 0.12496(15) 0.91381(14) 0.07315(8) 0.0220(3) Uani 1 1 d . . . . .
H64 H 0.0524 0.9156 0.0465 0.026 Uiso 1 1 calc R U . . .
C65 C 0.22804(15) 0.96893(14) 0.04079(7) 0.0205(2) Uani 1 1 d . . . . .
H65 H 0.2257 1.0087 -0.0081 0.025 Uiso 1 1 calc R U . . .
C66 C 0.33469(14) 0.96626(13) 0.07948(7) 0.0172(2) Uani 1 1 d . . . . .
H66 H 0.4047 1.0046 0.0571 0.021 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 C16 1.4046(15) . ?
C11 C12 1.4052(15) . ?
C11 C 1.5177(15) . ?
C15 C14 1.3895(17) . ?
C15 C16 1.3895(16) . ?
C15 H15 0.9500 . ?
Fe C52 1.9899(11) . ?
Fe N1 2.1188(9) . ?
Fe C 2.1266(10) . ?
Fe P1 2.2160(3) . ?
Fe P2 2.2599(3) . ?
P1 C12 1.8236(11) . ?
P1 C31 1.8527(12) . ?
P1 C32 1.8607(12) . ?
N1 C5 1.3029(15) . ?
N1 C61 1.4216(14) . ?
C C21 1.5097(14) . ?
C H 0.974(15) . ?
P2 C22 1.8226(11) . ?
P2 C41 1.8581(11) . ?
P2 C42 1.8635(11) . ?
C12 C13 1.4005(15) . ?
C13 C14 1.3873(16) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.3992(15) . ?
C21 C22 1.4153(15) . ?
C22 C23 1.3944(15) . ?
C23 C24 1.3909(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.3861(17) . ?
C24 H24 0.9500 . ?
C25 C26 1.3925(16) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C5 C51 1.4379(16) . ?
C5 H5 0.9500 . ?
C31 C33 1.5285(17) . ?
C31 C34 1.5316(16) . ?
C31 H31 1.0000 . ?
C32 C36 1.5294(16) . ?
C32 C35 1.5316(17) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 C44 1.5298(16) . ?
C41 C43 1.5300(16) . ?
C41 H41 1.0000 . ?
C42 C46 1.5262(16) . ?
C42 C45 1.5310(16) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C51 C56 1.4102(15) . ?
C51 C52 1.4290(16) . ?
C52 C53 1.4121(15) . ?
C53 C54 1.3891(16) . ?
C53 H53 0.9500 . ?
C54 C55 1.3959(19) . ?
C54 H54 0.9500 . ?
C55 C56 1.3815(18) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.3913(16) . ?
C61 C66 1.4003(16) . ?
C62 C63 1.3883(16) . ?
C62 H62 0.9500 . ?
C63 C64 1.3882(18) . ?
C63 H63 0.9500 . ?
C64 C65 1.3872(19) . ?
C64 H64 0.9500 . ?
C65 C66 1.3900(17) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 C11 C12 117.36(10) . . ?
C16 C11 C 123.98(10) . . ?
C12 C11 C 118.58(9) . . ?
C14 C15 C16 120.36(11) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C52 Fe N1 81.61(4) . . ?
C52 Fe C 162.61(4) . . ?
N1 Fe C 115.67(4) . . ?
C52 Fe P1 92.21(3) . . ?
N1 Fe P1 101.46(3) . . ?
C Fe P1 82.72(3) . . ?
C52 Fe P2 99.70(3) . . ?
N1 Fe P2 100.59(3) . . ?
C Fe P2 79.81(3) . . ?
P1 Fe P2 156.229(13) . . ?
C12 P1 C31 104.22(5) . . ?
C12 P1 C32 104.10(5) . . ?
C31 P1 C32 102.70(5) . . ?
C12 P1 Fe 105.48(4) . . ?
C31 P1 Fe 127.55(4) . . ?
C32 P1 Fe 110.55(4) . . ?
C5 N1 C61 120.07(10) . . ?
C5 N1 Fe 111.84(7) . . ?
C61 N1 Fe 128.05(7) . . ?
C21 C C11 118.00(9) . . ?
C21 C Fe 108.67(7) . . ?
C11 C Fe 116.57(7) . . ?
C21 C H 107.1(9) . . ?
C11 C H 105.8(9) . . ?
Fe C H 98.4(9) . . ?
C22 P2 C41 103.68(5) . . ?
C22 P2 C42 103.79(5) . . ?
C41 P2 C42 105.42(5) . . ?
C22 P2 Fe 100.59(4) . . ?
C41 P2 Fe 124.88(4) . . ?
C42 P2 Fe 115.62(4) . . ?
C13 C12 C11 120.97(10) . . ?
C13 C12 P1 125.84(9) . . ?
C11 C12 P1 113.14(8) . . ?
C14 C13 C12 120.24(11) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.42(11) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C15 C16 C11 121.32(11) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C26 C21 C22 117.05(10) . . ?
C26 C21 C 126.87(10) . . ?
C22 C21 C 116.07(9) . . ?
C23 C22 C21 120.91(10) . . ?
C23 C22 P2 126.24(8) . . ?
C21 C22 P2 112.32(8) . . ?
C24 C23 C22 120.69(10) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 118.62(10) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C24 C25 C26 121.11(10) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C21 121.17(10) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
N1 C5 C51 118.08(10) . . ?
N1 C5 H5 121.0 . . ?
C51 C5 H5 121.0 . . ?
C33 C31 C34 111.53(10) . . ?
C33 C31 P1 110.98(8) . . ?
C34 C31 P1 111.14(8) . . ?
C33 C31 H31 107.7 . . ?
C34 C31 H31 107.7 . . ?
P1 C31 H31 107.7 . . ?
C36 C32 C35 111.07(10) . . ?
C36 C32 P1 115.34(9) . . ?
C35 C32 P1 109.22(8) . . ?
C36 C32 H32 106.9 . . ?
C35 C32 H32 106.9 . . ?
P1 C32 H32 106.9 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C44 C41 C43 109.42(10) . . ?
C44 C41 P2 111.83(8) . . ?
C43 C41 P2 110.28(8) . . ?
C44 C41 H41 108.4 . . ?
C43 C41 H41 108.4 . . ?
P2 C41 H41 108.4 . . ?
C46 C42 C45 111.30(10) . . ?
C46 C42 P2 113.78(8) . . ?
C45 C42 P2 113.31(8) . . ?
C46 C42 H42 105.9 . . ?
C45 C42 H42 105.9 . . ?
P2 C42 H42 105.9 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C56 C51 C52 122.74(11) . . ?
C56 C51 C5 120.95(11) . . ?
C52 C51 C5 116.26(10) . . ?
C53 C52 C51 114.93(10) . . ?
C53 C52 Fe 132.80(9) . . ?
C51 C52 Fe 112.20(8) . . ?
C54 C53 C52 122.33(11) . . ?
C54 C53 H53 118.8 . . ?
C52 C53 H53 118.8 . . ?
C53 C54 C55 121.14(11) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 H54 119.4 . . ?
C56 C55 C54 119.21(11) . . ?
C56 C55 H55 120.4 . . ?
C54 C55 H55 120.4 . . ?
C55 C56 C51 119.63(11) . . ?
C55 C56 H56 120.2 . . ?
C51 C56 H56 120.2 . . ?
C62 C61 C66 119.33(10) . . ?
C62 C61 N1 117.64(10) . . ?
C66 C61 N1 122.99(10) . . ?
C63 C62 C61 120.37(11) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C64 C63 C62 120.22(12) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C65 C64 C63 119.75(11) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C64 C65 C66 120.39(11) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C61 119.94(11) . . ?
C65 C66 H66 120.0 . . ?
C61 C66 H66 120.0 . . ?

_refine_diff_density_max         0.380
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.047

_shelxl_version_number           2013-4



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ZL_V_271_a
_database_code_depnum_ccdc_archive 'CCDC 2352062'
loop_
_audit_author_name
_audit_author_address
'Vlad Iluc'
;University of Notre Dame
United States of America
;
_audit_update_record             
;
2024-04-29 deposited with the CCDC.	2024-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H43 Fe N P2'
_chemical_formula_weight         559.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.7026(3)
_cell_length_b                   19.8324(7)
_cell_length_c                   15.2623(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.4120(10)
_cell_angle_gamma                90
_cell_volume                     2931.66(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9293
_cell_measurement_theta_min      3.657
_cell_measurement_theta_max      77.361

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.112
_exptl_absorpt_coefficient_mu    5.299
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4755
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   
'Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72837
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.658
_diffrn_reflns_theta_max         72.427
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5783
_reflns_number_gt                5542
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0307P)²+0.9704P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5783
_refine_ls_number_parameters     339
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0230
_refine_ls_wR_factor_ref         0.0601
_refine_ls_wR_factor_gt          0.0589
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.67970(2) 0.61515(2) 0.31850(2) 0.01509(6) Uani 1 1 d . . . . .
P1 P 0.87633(3) 0.56361(2) 0.28983(2) 0.01786(7) Uani 1 1 d . . . . .
C C 0.77601(12) 0.69924(6) 0.26440(8) 0.0181(2) Uani 1 1 d . . . . .
H H 0.6996(17) 0.7130(8) 0.2207(11) 0.027 Uiso 1 1 d . U . . .
P2 P 0.55830(3) 0.69579(2) 0.38425(2) 0.01660(7) Uani 1 1 d . . . . .
C5 C 0.60205(13) 0.53835(6) 0.38025(8) 0.0211(2) Uani 1 1 d . . . . .
H5 H 0.6216(18) 0.5235(9) 0.4395(12) 0.032 Uiso 1 1 d . U . . .
N6 N 0.54614(10) 0.57834(5) 0.21781(7) 0.0182(2) Uani 1 1 d . . . . .
C6 C 0.50430(13) 0.50262(6) 0.33256(9) 0.0226(3) Uani 1 1 d . . . . .
H6 H 0.4575 0.4659 0.3575 0.027 Uiso 1 1 calc R U . . .
C11 C 0.90197(12) 0.68543(6) 0.21311(8) 0.0194(2) Uani 1 1 d . . . . .
C12 C 0.96460(13) 0.62181(6) 0.21926(8) 0.0206(2) Uani 1 1 d . . . . .
C13 C 1.07974(14) 0.60735(7) 0.17127(9) 0.0273(3) Uani 1 1 d . . . . .
H13 H 1.1218 0.5641 0.1759 0.033 Uiso 1 1 calc R U . . .
C14 C 1.13238(14) 0.65583(8) 0.11713(10) 0.0306(3) Uani 1 1 d . . . . .
H14 H 1.2108 0.6460 0.0850 0.037 Uiso 1 1 calc R U . . .
C15 C 1.07030(14) 0.71896(8) 0.10982(9) 0.0286(3) Uani 1 1 d . . . . .
H15 H 1.1057 0.7521 0.0722 0.034 Uiso 1 1 calc R U . . .
C16 C 0.95677(13) 0.73352(7) 0.15749(9) 0.0237(3) Uani 1 1 d . . . . .
H16 H 0.9153 0.7769 0.1524 0.028 Uiso 1 1 calc R U . . .
C21 C 0.79216(12) 0.75476(6) 0.33166(8) 0.0188(2) Uani 1 1 d . . . . .
C22 C 0.68416(12) 0.76436(6) 0.38824(8) 0.0191(2) Uani 1 1 d . . . . .
C23 C 0.69051(14) 0.81583(6) 0.45038(9) 0.0243(3) Uani 1 1 d . . . . .
H23 H 0.6143 0.8233 0.4854 0.029 Uiso 1 1 calc R U . . .
C24 C 0.80668(15) 0.85638(7) 0.46180(9) 0.0282(3) Uani 1 1 d . . . . .
H24 H 0.8113 0.8908 0.5052 0.034 Uiso 1 1 calc R U . . .
C25 C 0.91563(15) 0.84587(7) 0.40900(10) 0.0300(3) Uani 1 1 d . . . . .
H25 H 0.9964 0.8727 0.4171 0.036 Uiso 1 1 calc R U . . .
C26 C 0.90839(14) 0.79644(7) 0.34419(9) 0.0255(3) Uani 1 1 d . . . . .
H26 H 0.9836 0.7908 0.3078 0.031 Uiso 1 1 calc R U . . .
C31 C 0.89071(13) 0.48058(6) 0.23440(9) 0.0236(3) Uani 1 1 d . . . . .
H31 H 0.9896 0.4737 0.2215 0.028 Uiso 1 1 calc R U . . .
C32 C 0.99286(13) 0.55457(7) 0.39055(8) 0.0243(3) Uani 1 1 d . . . . .
H32 H 0.9472 0.5224 0.4302 0.029 Uiso 1 1 calc R U . . .
C33 C 0.80443(15) 0.48028(7) 0.14701(9) 0.0297(3) Uani 1 1 d . . . . .
H33A H 0.8199 0.4380 0.1159 0.045 Uiso 1 1 calc R U . . .
H33B H 0.8318 0.5184 0.1110 0.045 Uiso 1 1 calc R U . . .
H33C H 0.7064 0.4843 0.1582 0.045 Uiso 1 1 calc R U . . .
C34 C 0.84821(17) 0.42281(7) 0.29344(10) 0.0327(3) Uani 1 1 d . . . . .
H34A H 0.8586 0.3798 0.2629 0.049 Uiso 1 1 calc R U . . .
H34B H 0.7517 0.4287 0.3074 0.049 Uiso 1 1 calc R U . . .
H34C H 0.9072 0.4229 0.3478 0.049 Uiso 1 1 calc R U . . .
C35 C 1.13669(14) 0.52616(8) 0.37618(10) 0.0335(3) Uani 1 1 d . . . . .
H35A H 1.1889 0.5218 0.4329 0.050 Uiso 1 1 calc R U . . .
H35B H 1.1855 0.5567 0.3382 0.050 Uiso 1 1 calc R U . . .
H35C H 1.1276 0.4817 0.3483 0.050 Uiso 1 1 calc R U . . .
C36 C 1.00367(15) 0.62226(7) 0.43826(9) 0.0302(3) Uani 1 1 d . . . . .
H36A H 1.0567 0.6166 0.4945 0.045 Uiso 1 1 calc R U . . .
H36B H 0.9109 0.6387 0.4488 0.045 Uiso 1 1 calc R U . . .
H36C H 1.0504 0.6549 0.4021 0.045 Uiso 1 1 calc R U . . .
C41 C 0.39461(12) 0.73054(7) 0.33233(9) 0.0229(3) Uani 1 1 d . . . . .
H41 H 0.3266 0.6927 0.3270 0.027 Uiso 1 1 calc R U . . .
C42 C 0.51956(13) 0.68609(6) 0.50130(8) 0.0219(2) Uani 1 1 d . . . . .
H42 H 0.4932 0.7313 0.5239 0.026 Uiso 1 1 calc R U . . .
C43 C 0.41743(14) 0.75535(7) 0.23945(9) 0.0285(3) Uani 1 1 d . . . . .
H43A H 0.3296 0.7712 0.2117 0.043 Uiso 1 1 calc R U . . .
H43B H 0.4531 0.7183 0.2049 0.043 Uiso 1 1 calc R U . . .
H43C H 0.4842 0.7925 0.2422 0.043 Uiso 1 1 calc R U . . .
C44 C 0.32966(15) 0.78670(8) 0.38497(10) 0.0340(3) Uani 1 1 d . . . . .
H44A H 0.2417 0.8004 0.3553 0.051 Uiso 1 1 calc R U . . .
H44B H 0.3923 0.8255 0.3893 0.051 Uiso 1 1 calc R U . . .
H44C H 0.3133 0.7702 0.4440 0.051 Uiso 1 1 calc R U . . .
C45 C 0.39766(14) 0.63805(7) 0.51118(9) 0.0284(3) Uani 1 1 d . . . . .
H45A H 0.3795 0.6338 0.5734 0.043 Uiso 1 1 calc R U . . .
H45B H 0.4201 0.5936 0.4877 0.043 Uiso 1 1 calc R U . . .
H45C H 0.3155 0.6560 0.4787 0.043 Uiso 1 1 calc R U . . .
C46 C 0.64826(14) 0.66231(7) 0.55521(9) 0.0265(3) Uani 1 1 d . . . . .
H46A H 0.6285 0.6603 0.6174 0.040 Uiso 1 1 calc R U . . .
H46B H 0.7241 0.6940 0.5475 0.040 Uiso 1 1 calc R U . . .
H46C H 0.6746 0.6174 0.5353 0.040 Uiso 1 1 calc R U . . .
C61 C 0.47466(12) 0.52272(6) 0.24281(8) 0.0203(2) Uani 1 1 d . . . . .
C62 C 0.38638(13) 0.48838(7) 0.18120(9) 0.0258(3) Uani 1 1 d . . . . .
H62 H 0.3360 0.4501 0.1988 0.031 Uiso 1 1 calc R U . . .
C63 C 0.37314(14) 0.51034(7) 0.09541(10) 0.0293(3) Uani 1 1 d . . . . .
H63 H 0.3139 0.4873 0.0536 0.035 Uiso 1 1 calc R U . . .
C64 C 0.44730(14) 0.56659(7) 0.07055(9) 0.0270(3) Uani 1 1 d . . . . .
H64 H 0.4402 0.5825 0.0118 0.032 Uiso 1 1 calc R U . . .
C65 C 0.53139(13) 0.59854(6) 0.13371(8) 0.0215(2) Uani 1 1 d . . . . .
H65 H 0.5818 0.6370 0.1168 0.026 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe C5 1.9648(12) . ?
Fe N6 2.0824(10) . ?
Fe C 2.1043(12) . ?
Fe P1 2.2305(3) . ?
Fe P2 2.2568(3) . ?
P1 C12 1.8264(13) . ?
P1 C31 1.8604(13) . ?
P1 C32 1.8620(13) . ?
C C21 1.5073(17) . ?
C C11 1.5150(16) . ?
C H 1.005(17) . ?
P2 C22 1.8263(12) . ?
P2 C42 1.8573(13) . ?
P2 C41 1.8643(13) . ?
C5 C6 1.3598(18) . ?
C5 H5 0.960(18) . ?
N6 C65 1.3441(16) . ?
N6 C61 1.3692(16) . ?
C6 C61 1.4391(18) . ?
C6 H6 0.9500 . ?
C11 C12 1.4012(17) . ?
C11 C16 1.4024(18) . ?
C12 C13 1.4015(18) . ?
C13 C14 1.385(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.3862(19) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.4021(17) . ?
C21 C22 1.4099(17) . ?
C22 C23 1.3923(18) . ?
C23 C24 1.3872(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C34 1.5294(19) . ?
C31 C33 1.5319(18) . ?
C31 H31 1.0000 . ?
C32 C36 1.528(2) . ?
C32 C35 1.5327(18) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 C43 1.5290(19) . ?
C41 C44 1.5309(19) . ?
C41 H41 1.0000 . ?
C42 C46 1.5285(18) . ?
C42 C45 1.5332(18) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C61 C62 1.4092(18) . ?
C62 C63 1.378(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.392(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.3794(18) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Fe N6 80.95(5) . . ?
C5 Fe C 174.00(5) . . ?
N6 Fe C 105.05(4) . . ?
C5 Fe P1 95.50(4) . . ?
N6 Fe P1 101.34(3) . . ?
C Fe P1 83.18(3) . . ?
C5 Fe P2 96.36(4) . . ?
N6 Fe P2 104.96(3) . . ?
C Fe P2 82.45(3) . . ?
P1 Fe P2 152.515(14) . . ?
C12 P1 C31 103.93(6) . . ?
C12 P1 C32 105.35(6) . . ?
C31 P1 C32 103.41(6) . . ?
C12 P1 Fe 105.23(4) . . ?
C31 P1 Fe 125.66(4) . . ?
C32 P1 Fe 111.51(4) . . ?
C21 C C11 115.44(10) . . ?
C21 C Fe 110.02(8) . . ?
C11 C Fe 116.76(8) . . ?
C21 C H 107.2(9) . . ?
C11 C H 107.0(9) . . ?
Fe C H 98.5(9) . . ?
C22 P2 C42 102.60(6) . . ?
C22 P2 C41 106.85(6) . . ?
C42 P2 C41 103.36(6) . . ?
C22 P2 Fe 100.19(4) . . ?
C42 P2 Fe 119.68(4) . . ?
C41 P2 Fe 121.80(4) . . ?
C6 C5 Fe 114.98(9) . . ?
C6 C5 H5 115.9(10) . . ?
Fe C5 H5 129.1(10) . . ?
C65 N6 C61 118.64(11) . . ?
C65 N6 Fe 128.79(8) . . ?
C61 N6 Fe 112.34(8) . . ?
C5 C6 C61 117.30(11) . . ?
C5 C6 H6 121.3 . . ?
C61 C6 H6 121.3 . . ?
C12 C11 C16 118.32(11) . . ?
C12 C11 C 119.22(11) . . ?
C16 C11 C 122.44(11) . . ?
C11 C12 C13 120.35(12) . . ?
C11 C12 P1 113.07(9) . . ?
C13 C12 P1 126.53(10) . . ?
C14 C13 C12 120.23(13) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.97(12) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 119.95(13) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C11 121.18(12) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
C26 C21 C22 117.26(11) . . ?
C26 C21 C 125.01(11) . . ?
C22 C21 C 117.70(10) . . ?
C23 C22 C21 120.79(11) . . ?
C23 C22 P2 124.83(10) . . ?
C21 C22 P2 113.51(9) . . ?
C24 C23 C22 120.89(12) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 118.89(12) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 120.84(12) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 121.23(12) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C34 C31 C33 110.95(12) . . ?
C34 C31 P1 111.41(9) . . ?
C33 C31 P1 110.33(9) . . ?
C34 C31 H31 108.0 . . ?
C33 C31 H31 108.0 . . ?
P1 C31 H31 108.0 . . ?
C36 C32 C35 110.73(11) . . ?
C36 C32 P1 109.26(9) . . ?
C35 C32 P1 115.50(10) . . ?
C36 C32 H32 107.0 . . ?
C35 C32 H32 107.0 . . ?
P1 C32 H32 107.0 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C43 C41 C44 109.83(11) . . ?
C43 C41 P2 110.27(9) . . ?
C44 C41 P2 114.38(9) . . ?
C43 C41 H41 107.4 . . ?
C44 C41 H41 107.4 . . ?
P2 C41 H41 107.4 . . ?
C46 C42 C45 111.44(11) . . ?
C46 C42 P2 110.13(9) . . ?
C45 C42 P2 111.12(9) . . ?
C46 C42 H42 108.0 . . ?
C45 C42 H42 108.0 . . ?
P2 C42 H42 108.0 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N6 C61 C62 120.08(12) . . ?
N6 C61 C6 114.36(11) . . ?
C62 C61 C6 125.48(12) . . ?
C63 C62 C61 119.98(12) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C64 119.43(12) . . ?
C62 C63 H63 120.3 . . ?
C64 C63 H63 120.3 . . ?
C65 C64 C63 118.12(13) . . ?
C65 C64 H64 120.9 . . ?
C63 C64 H64 120.9 . . ?
N6 C65 C64 123.74(12) . . ?
N6 C65 H65 118.1 . . ?
C64 C65 H65 118.1 . . ?

_refine_diff_density_max         0.296
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.038

_shelxl_version_number           2013-4



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ZL_V_281_a
_database_code_depnum_ccdc_archive 'CCDC 2352063'
loop_
_audit_author_name
_audit_author_address
'Vlad Iluc'
;University of Notre Dame
United States of America
;
_audit_update_record             
;
2024-04-29 deposited with the CCDC.	2024-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H52 Fe N2 P2'
_chemical_formula_weight         642.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.2139(8)
_cell_length_b                   16.5390(12)
_cell_length_c                   18.2256(13)
_cell_angle_alpha                90
_cell_angle_beta                 94.244(3)
_cell_angle_gamma                90
_cell_volume                     3371.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9715
_cell_measurement_theta_min      3.612
_cell_measurement_theta_max      79.422

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.053
_exptl_absorpt_coefficient_mu    4.683
_shelx_estimated_absorpt_T_min   0.542
_shelx_estimated_absorpt_T_max   0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_process_details   
'Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79139
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.613
_diffrn_reflns_theta_max         74.465
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6880
_reflns_number_gt                6319
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+1.2075P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6880
_refine_ls_number_parameters     396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0645
_refine_ls_wR_factor_gt          0.0619
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.07925(3) 0.70203(2) 0.47144(2) 0.01403(7) Uani 1 1 d . . . . .
C C 0.28441(11) 0.64240(7) 0.53758(7) 0.0142(2) Uani 1 1 d . . . . .
H H 0.2580(15) 0.6048(11) 0.4982(10) 0.021 Uiso 1 1 d . U . . .
C5 C 0.30453(11) 0.70763(8) 0.39174(7) 0.0165(2) Uani 1 1 d . . . . .
H5 H 0.3300(16) 0.6507(11) 0.3858(10) 0.025 Uiso 1 1 d . U . . .
N6 N 0.24528(9) 0.85246(6) 0.41775(6) 0.0150(2) Uani 1 1 d . . . . .
C6 C 0.28977(12) 0.75517(8) 0.33051(7) 0.0180(3) Uani 1 1 d . . . . .
H6 H 0.3020 0.7357 0.2826 0.022 Uiso 1 1 calc R U . . .
N7 N 0.22293(9) 0.81373(6) 0.56884(6) 0.0146(2) Uani 1 1 d . . . . .
C7 C 0.19282(11) 0.84905(8) 0.61890(7) 0.0162(2) Uani 1 1 d . . . . .
C11 C 0.19197(11) 0.64060(7) 0.59276(7) 0.0155(2) Uani 1 1 d . . . . .
C12 C 0.07570(11) 0.66465(7) 0.56580(7) 0.0160(2) Uani 1 1 d . . . . .
C13 C -0.01866(12) 0.66316(8) 0.61118(8) 0.0221(3) Uani 1 1 d . . . . .
H13 H -0.0969 0.6774 0.5920 0.026 Uiso 1 1 calc R U . . .
C14 C 0.00174(13) 0.64070(9) 0.68517(8) 0.0260(3) Uani 1 1 d . . . . .
H14 H -0.0626 0.6391 0.7162 0.031 Uiso 1 1 calc R U . . .
C15 C 0.11612(14) 0.62093(9) 0.71257(8) 0.0252(3) Uani 1 1 d . . . . .
H15 H 0.1304 0.6074 0.7631 0.030 Uiso 1 1 calc R U . . .
C16 C 0.21111(12) 0.62058(8) 0.66716(7) 0.0194(3) Uani 1 1 d . . . . .
H16 H 0.2892 0.6067 0.6870 0.023 Uiso 1 1 calc R U . . .
C21 C 0.40775(11) 0.61334(7) 0.56311(7) 0.0157(2) Uani 1 1 d . . . . .
C22 C 0.50553(11) 0.66256(7) 0.55285(7) 0.0163(2) Uani 1 1 d . . . . .
C23 C 0.62230(12) 0.63330(8) 0.56778(8) 0.0214(3) Uani 1 1 d . . . . .
H23 H 0.6886 0.6670 0.5597 0.026 Uiso 1 1 calc R U . . .
C24 C 0.64134(13) 0.55525(9) 0.59426(8) 0.0242(3) Uani 1 1 d . . . . .
H24 H 0.7204 0.5355 0.6044 0.029 Uiso 1 1 calc R U . . .
C25 C 0.54354(13) 0.50623(8) 0.60587(8) 0.0240(3) Uani 1 1 d . . . . .
H25 H 0.5560 0.4531 0.6247 0.029 Uiso 1 1 calc R U . . .
C26 C 0.42833(13) 0.53449(8) 0.59021(7) 0.0206(3) Uani 1 1 d . . . . .
H26 H 0.3623 0.5003 0.5978 0.025 Uiso 1 1 calc R U . . .
C31 C -0.05751(11) 0.76454(8) 0.45177(8) 0.0185(3) Uani 1 1 d . . . . .
H31 H -0.1289 0.7304 0.4601 0.022 Uiso 1 1 calc R U . . .
C32 C 0.04140(12) 0.60467(8) 0.42094(7) 0.0196(3) Uani 1 1 d . . . . .
H32 H 0.0960 0.5632 0.4452 0.024 Uiso 1 1 calc R U . . .
C33 C -0.05982(13) 0.83866(8) 0.50170(8) 0.0242(3) Uani 1 1 d . . . . .
H33A H -0.1350 0.8681 0.4911 0.036 Uiso 1 1 calc R U . . .
H33B H 0.0076 0.8741 0.4927 0.036 Uiso 1 1 calc R U . . .
H33C H -0.0535 0.8213 0.5533 0.036 Uiso 1 1 calc R U . . .
C34 C -0.06664(13) 0.79182(9) 0.37117(8) 0.0253(3) Uani 1 1 d . . . . .
H34A H -0.1375 0.8260 0.3617 0.038 Uiso 1 1 calc R U . . .
H34B H -0.0732 0.7443 0.3390 0.038 Uiso 1 1 calc R U . . .
H34C H 0.0050 0.8226 0.3612 0.038 Uiso 1 1 calc R U . . .
C35 C 0.06458(13) 0.60095(9) 0.33923(8) 0.0256(3) Uani 1 1 d . . . . .
H35A H 0.0482 0.5462 0.3206 0.038 Uiso 1 1 calc R U . . .
H35B H 0.1482 0.6148 0.3331 0.038 Uiso 1 1 calc R U . . .
H35C H 0.0121 0.6395 0.3117 0.038 Uiso 1 1 calc R U . . .
C36 C -0.08537(13) 0.57472(9) 0.43262(8) 0.0258(3) Uani 1 1 d . . . . .
H36A H -0.0946 0.5190 0.4148 0.039 Uiso 1 1 calc R U . . .
H36B H -0.1439 0.6095 0.4053 0.039 Uiso 1 1 calc R U . . .
H36C H -0.0985 0.5766 0.4852 0.039 Uiso 1 1 calc R U . . .
Fe Fe 0.26851(2) 0.75450(2) 0.48301(2) 0.01152(6) Uani 1 1 d . . . . .
C41 C 0.58334(11) 0.79032(8) 0.45919(7) 0.0192(3) Uani 1 1 d . . . . .
H41 H 0.6592 0.7969 0.4911 0.023 Uiso 1 1 calc R U . . .
C42 C 0.50050(12) 0.82499(8) 0.60520(7) 0.0184(2) Uani 1 1 d . . . . .
H42 H 0.4409 0.8088 0.6407 0.022 Uiso 1 1 calc R U . . .
C43 C 0.60432(13) 0.72448(9) 0.40240(8) 0.0252(3) Uani 1 1 d . . . . .
H43A H 0.6704 0.7406 0.3732 0.038 Uiso 1 1 calc R U . . .
H43B H 0.5316 0.7172 0.3698 0.038 Uiso 1 1 calc R U . . .
H43C H 0.6244 0.6735 0.4278 0.038 Uiso 1 1 calc R U . . .
C44 C 0.55748(15) 0.87078(9) 0.41947(9) 0.0296(3) Uani 1 1 d . . . . .
H44A H 0.6278 0.8874 0.3944 0.044 Uiso 1 1 calc R U . . .
H44B H 0.5390 0.9122 0.4554 0.044 Uiso 1 1 calc R U . . .
H44C H 0.4891 0.8642 0.3833 0.044 Uiso 1 1 calc R U . . .
C45 C 0.48188(13) 0.91602(8) 0.59264(8) 0.0245(3) Uani 1 1 d . . . . .
H45A H 0.4751 0.9430 0.6400 0.037 Uiso 1 1 calc R U . . .
H45B H 0.4085 0.9249 0.5610 0.037 Uiso 1 1 calc R U . . .
H45C H 0.5502 0.9383 0.5688 0.037 Uiso 1 1 calc R U . . .
C46 C 0.62323(13) 0.81011(9) 0.64529(8) 0.0266(3) Uani 1 1 d . . . . .
H46A H 0.6340 0.8463 0.6879 0.040 Uiso 1 1 calc R U . . .
H46B H 0.6858 0.8207 0.6117 0.040 Uiso 1 1 calc R U . . .
H46C H 0.6286 0.7538 0.6620 0.040 Uiso 1 1 calc R U . . .
C61 C 0.25441(11) 0.83653(8) 0.34419(7) 0.0170(2) Uani 1 1 d . . . . .
C62 C 0.23047(12) 0.89686(9) 0.29074(8) 0.0221(3) Uani 1 1 d . . . . .
H62 H 0.2335 0.8842 0.2401 0.027 Uiso 1 1 calc R U . . .
C63 C 0.20262(13) 0.97427(9) 0.31145(8) 0.0258(3) Uani 1 1 d . . . . .
H63 H 0.1870 1.0154 0.2756 0.031 Uiso 1 1 calc R U . . .
C64 C 0.19790(12) 0.99106(8) 0.38624(8) 0.0235(3) Uani 1 1 d . . . . .
H64 H 0.1808 1.0442 0.4023 0.028 Uiso 1 1 calc R U . . .
C65 C 0.21849(11) 0.92905(8) 0.43650(7) 0.0180(2) Uani 1 1 d . . . . .
H65 H 0.2135 0.9410 0.4872 0.022 Uiso 1 1 calc R U . . .
C71 C 0.15681(12) 0.89730(8) 0.68224(7) 0.0191(3) Uani 1 1 d . . . . .
C72 C 0.04181(13) 0.86222(9) 0.71032(8) 0.0252(3) Uani 1 1 d . . . . .
H72A H 0.0207 0.8926 0.7537 0.038 Uiso 1 1 calc R U . . .
H72B H 0.0547 0.8053 0.7236 0.038 Uiso 1 1 calc R U . . .
H72C H -0.0233 0.8663 0.6716 0.038 Uiso 1 1 calc R U . . .
C73 C 0.13703(15) 0.98523(9) 0.65666(9) 0.0281(3) Uani 1 1 d . . . . .
H73A H 0.1120 1.0179 0.6977 0.042 Uiso 1 1 calc R U . . .
H73B H 0.0748 0.9868 0.6160 0.042 Uiso 1 1 calc R U . . .
H73C H 0.2117 1.0070 0.6400 0.042 Uiso 1 1 calc R U . . .
C74 C 0.25774(15) 0.89323(11) 0.74364(8) 0.0317(3) Uani 1 1 d . . . . .
H74A H 0.2357 0.9253 0.7858 0.048 Uiso 1 1 calc R U . . .
H74B H 0.3314 0.9150 0.7256 0.048 Uiso 1 1 calc R U . . .
H74C H 0.2706 0.8369 0.7588 0.048 Uiso 1 1 calc R U . . .
P2 P 0.46266(3) 0.76341(2) 0.51998(2) 0.01335(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C12 1.8307(13) . ?
P1 C31 1.8622(13) . ?
P1 C32 1.8875(13) . ?
P1 Fe 2.2882(4) . ?
C C11 1.4970(17) . ?
C C21 1.5050(17) . ?
C Fe 2.1054(12) . ?
C H 0.979(18) . ?
C5 C6 1.3651(19) . ?
C5 Fe 1.9053(13) . ?
C5 H5 0.993(18) . ?
N6 C65 1.3517(17) . ?
N6 C61 1.3776(17) . ?
N6 Fe 2.0152(11) . ?
C6 C61 1.4300(18) . ?
C6 H6 0.9500 . ?
N7 C7 1.1547(17) . ?
N7 Fe 1.9459(11) . ?
C7 C71 1.4837(17) . ?
C11 C16 1.3968(18) . ?
C11 C12 1.4159(18) . ?
C12 C13 1.3907(19) . ?
C13 C14 1.401(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.3894(18) . ?
C21 C26 1.4074(18) . ?
C22 C23 1.4036(18) . ?
C22 P2 1.8247(13) . ?
C23 C24 1.389(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C33 1.5281(19) . ?
C31 C34 1.5329(19) . ?
C31 H31 1.0000 . ?
C32 C35 1.5318(19) . ?
C32 C36 1.5351(19) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Fe P2 2.2357(4) . ?
C41 C44 1.532(2) . ?
C41 C43 1.5323(19) . ?
C41 P2 1.8653(13) . ?
C41 H41 1.0000 . ?
C42 C46 1.5297(19) . ?
C42 C45 1.5348(19) . ?
C42 P2 1.8793(13) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C61 C62 1.4064(19) . ?
C62 C63 1.377(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.396(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.3831(19) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C71 C74 1.5332(19) . ?
C71 C72 1.536(2) . ?
C71 C73 1.5381(19) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 P1 C31 107.07(6) . . ?
C12 P1 C32 98.64(6) . . ?
C31 P1 C32 103.15(6) . . ?
C12 P1 Fe 97.24(4) . . ?
C31 P1 Fe 123.52(4) . . ?
C32 P1 Fe 122.82(4) . . ?
C11 C C21 116.89(10) . . ?
C11 C Fe 107.23(8) . . ?
C21 C Fe 118.10(8) . . ?
C11 C H 107.0(10) . . ?
C21 C H 104.2(10) . . ?
Fe C H 101.7(10) . . ?
C6 C5 Fe 117.30(9) . . ?
C6 C5 H5 118.4(10) . . ?
Fe C5 H5 124.2(10) . . ?
C65 N6 C61 117.33(11) . . ?
C65 N6 Fe 128.73(9) . . ?
C61 N6 Fe 113.89(8) . . ?
C5 C6 C61 114.70(12) . . ?
C5 C6 H6 122.6 . . ?
C61 C6 H6 122.6 . . ?
C7 N7 Fe 178.17(10) . . ?
N7 C7 C71 177.69(14) . . ?
C16 C11 C12 118.35(12) . . ?
C16 C11 C 126.33(12) . . ?
C12 C11 C 115.27(11) . . ?
C13 C12 C11 120.68(12) . . ?
C13 C12 P1 129.43(10) . . ?
C11 C12 P1 109.72(9) . . ?
C12 C13 C14 119.99(13) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 119.47(13) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 121.03(13) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C11 120.34(13) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C22 C21 C26 118.66(12) . . ?
C22 C21 C 119.18(11) . . ?
C26 C21 C 121.83(12) . . ?
C21 C22 C23 120.40(12) . . ?
C21 C22 P2 112.86(9) . . ?
C23 C22 P2 126.74(10) . . ?
C24 C23 C22 120.33(13) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.43(13) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 120.38(13) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C21 120.78(13) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C33 C31 C34 109.37(11) . . ?
C33 C31 P1 112.38(9) . . ?
C34 C31 P1 110.09(9) . . ?
C33 C31 H31 108.3 . . ?
C34 C31 H31 108.3 . . ?
P1 C31 H31 108.3 . . ?
C35 C32 C36 110.33(11) . . ?
C35 C32 P1 117.39(9) . . ?
C36 C32 P1 112.63(10) . . ?
C35 C32 H32 105.1 . . ?
C36 C32 H32 105.1 . . ?
P1 C32 H32 105.1 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C5 Fe N7 172.72(5) . . ?
C5 Fe N6 80.70(5) . . ?
N7 Fe N6 92.27(4) . . ?
C5 Fe C 92.18(5) . . ?
N7 Fe C 94.68(5) . . ?
N6 Fe C 171.70(5) . . ?
C5 Fe P2 91.45(4) . . ?
N7 Fe P2 91.86(3) . . ?
N6 Fe P2 101.85(3) . . ?
C Fe P2 82.48(4) . . ?
C5 Fe P1 91.17(4) . . ?
N7 Fe P1 88.16(3) . . ?
N6 Fe P1 99.90(3) . . ?
C Fe P1 75.82(4) . . ?
P2 Fe P1 158.227(14) . . ?
C44 C41 C43 109.34(12) . . ?
C44 C41 P2 111.57(9) . . ?
C43 C41 P2 112.71(9) . . ?
C44 C41 H41 107.7 . . ?
C43 C41 H41 107.7 . . ?
P2 C41 H41 107.7 . . ?
C46 C42 C45 109.68(11) . . ?
C46 C42 P2 116.60(9) . . ?
C45 C42 P2 112.86(9) . . ?
C46 C42 H42 105.6 . . ?
C45 C42 H42 105.6 . . ?
P2 C42 H42 105.6 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N6 C61 C62 120.96(12) . . ?
N6 C61 C6 113.02(11) . . ?
C62 C61 C6 126.02(12) . . ?
C63 C62 C61 120.34(13) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C62 C63 C64 118.58(12) . . ?
C62 C63 H63 120.7 . . ?
C64 C63 H63 120.7 . . ?
C65 C64 C63 118.86(13) . . ?
C65 C64 H64 120.6 . . ?
C63 C64 H64 120.6 . . ?
N6 C65 C64 123.84(13) . . ?
N6 C65 H65 118.1 . . ?
C64 C65 H65 118.1 . . ?
C7 C71 C74 108.40(11) . . ?
C7 C71 C72 109.85(11) . . ?
C74 C71 C72 109.44(12) . . ?
C7 C71 C73 108.31(11) . . ?
C74 C71 C73 110.17(12) . . ?
C72 C71 C73 110.63(11) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C22 P2 C41 103.18(6) . . ?
C22 P2 C42 100.73(6) . . ?
C41 P2 C42 103.43(6) . . ?
C22 P2 Fe 105.41(4) . . ?
C41 P2 Fe 124.74(4) . . ?
C42 P2 Fe 116.11(4) . . ?

_refine_diff_density_max         0.303
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.043

_shelxl_version_number           2013-4



